GENERAL INFO

Title: 000070259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -304.429114064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3804 -3.9747 0.0004 4.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1950 -40.4848 -44.3363 3.7738 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -304.429114535 Eh
Zero-point correction 0.124321 Eh
Thermal correction to Energy 0.131501 Eh
Thermal correction to Enthalpy 0.132445 Eh
Thermal correction to Gibbs Free Energy 0.093083 Eh
Sum of electronic and zero-point Energies -304.304794 Eh
Sum of electronic and thermal Energies -304.297613 Eh
Sum of electronic and thermal Enthalpies -304.296669 Eh
Sum of electronic and thermal Free Energies -304.336031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2861 -4.0062 0.0004 4.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0438 -41.3433 -44.3363 3.8405 -0.0007 0.0007

Report data Creative Commons License
This HTML file Creative Commons License